2-{4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 542271
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: C(=O)(N1CCN(c2c(C#N)cccn2)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C20H22FN5O/c1-24(2)18(15-5-3-7-17(21)13-15)20(27)26-11-9-25(10-12-26)19-16(14-22)6-4-8-23-19/h3-8,13,18H,9-12H2,1-2H3
• InChIKey: HBHBSTDXRDACFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(dimethylamino)(3-fluorophenyl)acetyl]-1-piperazinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8931833
• LogD (pH = 7.4): 2.2260256
• Log P: 2.3588147
• 摩尔折射率: 102.6894 cm^3
• 极化性: 38.398148 Å^3
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.92
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 4